Task 38628673
| Name | MCL1_RE_A06_A28_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND9676_0 |
| Workunit | 31578282 |
| Created | 24 Apr 2026, 20:52:27 UTC |
| Sent | 24 Apr 2026, 20:52:32 UTC |
| Report deadline | 29 Apr 2026, 20:52:32 UTC |
| Received | 25 Apr 2026, 6:51:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652185 |
| Run time | 1 hours 45 min 11 sec |
| CPU time | 1 hours 37 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,756.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 497.87 MB |
| Peak swap size | 6.65 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:06:23 (6332): wrapper (7.9.26016): starting
07:06:23 (6332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A28_0.pdb
QB_A06_A28_0.xml
QB_A06_A28.inpcrd
QB_A06_A28_input.yaml
QB_A06_A28.pdb
QB_A06_A28.prmtop
QB_A06_A28_sys.xml
run.bat
run.sh
07:06:24 (6332): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:06:24 (6332): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\3\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\3\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
08:51:02 (6332): C:/Windows/system32/cmd.exe exited; CPU time 5859.656250
08:51:02 (6332): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 102468477 bytes.
Dumping objects ->
{3835225} normal block at 0x0000021BBB567D80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835214} normal block at 0x0000021BBB567A70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835203} normal block at 0x0000021BBB5681E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835192} normal block at 0x0000021BBB568100, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x0000021BB98C63D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835150} normal block at 0x0000021BBB50A8E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835139} normal block at 0x0000021BB991E680, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835136} normal block at 0x0000021BB98BF970, 8 bytes long.
Data: < ä¹ > 00 00 E4 B9 1B 02 00 00
{3834539} normal block at 0x0000021BB991E820, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x0000021BB98BFA10, 8 bytes long.
Data: <pçA» > 70 E7 41 BB 1B 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021BB98B0D00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021BB98B1940, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000021BB98C7B00, 16 bytes long.
Data: <x$Œ¹ > 78 24 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021BB98C7C40, 16 bytes long.
Data: <P$Œ¹ > 50 24 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021BB98C2C50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000021BB98C8410, 16 bytes long.
Data: <($Œ¹ > 28 24 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021BB98C7A60, 16 bytes long.
Data: < $Œ¹ > 00 24 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021BB98C85F0, 16 bytes long.
Data: <Ø#Œ¹ > D8 23 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021BB98C7830, 16 bytes long.
Data: <°#Œ¹ > B0 23 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021BB98C6440, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000021BB98C8640, 16 bytes long.
Data: <(ʹ > 28 C3 8A B9 1B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021BB98C29B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000021BB98C79C0, 16 bytes long.
Data: < ʹ > 00 C3 8A B9 1B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021BB98C83C0, 16 bytes long.
Data: <ØŠ¹ > D8 C2 8A B9 1B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021BB98C7880, 16 bytes long.
Data: <°ÂŠ¹ > B0 C2 8A B9 1B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021BB98C7EC0, 16 bytes long.
Data: < Š¹ > 88 C2 8A B9 1B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021BB98C8730, 16 bytes long.
Data: <`Š¹ > 60 C2 8A B9 1B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021BB98C7D30, 16 bytes long.
Data: <8Š¹ > 38 C2 8A B9 1B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021BB98C2D70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000021BB98C7A10, 16 bytes long.
Data: < Š¹ > 10 C2 8A B9 1B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021BB98AC210, 320 bytes long.
Data: < zŒ¹ p-Œ¹ > 10 7A 8C B9 1B 02 00 00 70 2D 8C B9 1B 02 00 00
{274} normal block at 0x0000021BB98C8320, 16 bytes long.
Data: < #Œ¹ > 90 23 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021BB98C7970, 16 bytes long.
Data: <h#Œ¹ > 68 23 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021BB98C33D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000021BB98C7CE0, 16 bytes long.
Data: <@#Œ¹ > 40 23 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021BB98C2F50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000021BB98C8190, 16 bytes long.
Data: < "Œ¹ > 88 22 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021BB98C82D0, 16 bytes long.
Data: <`"Œ¹ > 60 22 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021BB98C8550, 16 bytes long.
Data: <8"Œ¹ > 38 22 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021BB98C8500, 16 bytes long.
Data: < "Œ¹ > 10 22 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021BB98C7E70, 16 bytes long.
Data: <è!Œ¹ > E8 21 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021BB98C8000, 16 bytes long.
Data: <À!Œ¹ > C0 21 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021BB98C8780, 16 bytes long.
Data: <`cŒ¹ > 60 63 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021BB98C6360, 40 bytes long.
Data: < ‡Œ¹ à¨P» > 80 87 8C B9 1B 02 00 00 E0 A8 50 BB 1B 02 00 00
{260} normal block at 0x0000021BB98C8370, 16 bytes long.
Data: < !Œ¹ > A0 21 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021BB98C86E0, 16 bytes long.
Data: <x!Œ¹ > 78 21 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000021BB98C2D10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000021BB98C8280, 16 bytes long.
Data: <P!Œ¹ > 50 21 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000021BB98C2150, 992 bytes long.
Data: < ‚Œ¹ -Œ¹ > 80 82 8C B9 1B 02 00 00 10 2D 8C B9 1B 02 00 00
{92} normal block at 0x0000021BB98C2E90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000021BB98BF8D0, 16 bytes long.
Data: <°dŒ¹ > B0 64 8C B9 1B 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000021BB98C64B0, 40 bytes long.
Data: <Ðø‹¹ .Œ¹ > D0 F8 8B B9 1B 02 00 00 90 2E 8C B9 1B 02 00 00
{69} normal block at 0x0000021BB98BFDD0, 16 bytes long.
Data: < ê àö > 80 EA 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021BB98BFB00, 16 bytes long.
Data: <@é àö > 40 E9 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021BB98BFAB0, 16 bytes long.
Data: <øW àö > F8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021BB98BFC90, 16 bytes long.
Data: <ØW àö > D8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021BB98BF510, 16 bytes long.
Data: <P àö > 50 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021BB98BF1A0, 16 bytes long.
Data: <0 àö > 30 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021BB98BF4C0, 16 bytes long.
Data: <à àö > E0 02 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021BB98BF290, 16 bytes long.
Data: < àö > 10 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021BB98BF150, 16 bytes long.
Data: <p àö > 70 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000021BB98BF470, 16 bytes long.
Data: < À‹àö > 18 C0 8B E0 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra